ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

C36H43N5O7 — CID 91283774

IUPACethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1C=CCCCCN(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](ON=C3c4ccccc4-c4ccccc43)C[C@H]1C(=O)N2
InChIInChI=1S/C36H43N5O7/c1-5-46-32(43)36-21-23(36)14-8-6-7-13-19-41(38-33(44)47-35(2,3)4)34(45)40-22-24(20-29(40)31(42)37-36)48-39-30-27-17-11-9-15-25(27)26-16-10-12-18-28(26)30/h8-12,14-18,23-24,29H,5-7,13,19-22H2,1-4H3,(H,37,42)(H,38,44)/t23-,24-,29+,36-/m1/s1
InChIKeyWSZURTXXHHYWIL-PQCAGZAFSA-N
MW657.77 g/mol
LogP4.92
Rot. Bonds5

About ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate

ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (PubChem CID 91283774) has the molecular formula C36H43N5O7 and a molecular weight of 657.77 g/mol. Its IUPAC name is ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
PubChem CID91283774
Molecular FormulaC36H43N5O7
Molecular Weight657.77 g/mol
Exact Mass657.32
IUPAC Nameethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
SMILESCCOC(=O)[C@@]12C[C@H]1C=CCCCCN(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](ON=C3c4ccccc4-c4ccccc43)C[C@H]1C(=O)N2
InChIInChI=1S/C36H43N5O7/c1-5-46-32(43)36-21-23(36)14-8-6-7-13-19-41(38-33(44)47-35(2,3)4)34(45)40-22-24(20-29(40)31(42)37-36)48-39-30-27-17-11-9-15-25(27)26-16-10-12-18-28(26)30/h8-12,14-18,23-24,29H,5-7,13,19-22H2,1-4H3,(H,37,42)(H,38,44)/t23-,24-,29+,36-/m1/s1
InChIKeyWSZURTXXHHYWIL-PQCAGZAFSA-N
XLogP4.92
TPSA138.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.77
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate with MolForge

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Related Compounds

ethyl (1R,4R,6S,15R,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13-diazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 91410195
ethyl (1S,4R,6R,7Z,17R)-17-methyl-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 59838982
(1S,4R,7Z,14R,18R)-18-(fluoren-9-ylideneamino)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 42598594
(1S,4S,6S,7Z,18R)-14-amino-N-cyclopropylsulfonyl-18-(fluoren-9-ylideneamino)oxy-2,15-dioxo-3,14,16-triazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 25143449
ethyl (1S,4R,6S,7Z,14S,18R)-18-methoxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 70316392
ethyl (1S,4R,6R,7Z,14S,18R)-18-(3-chloroquinoxalin-2-yl)oxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 25010469
ethyl 18-(4-bromophenyl)sulfonyloxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 76602499
ethyl (1S,4R,6S,14S,18R)-18-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68858904
ethyl (1S,4R,6S,14S,18R)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 68789818
ethyl (1S,4R,6S,14S,18S)-18-hydroxy-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67289451
ethyl (7E)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67106043
ethyl (1S,4R,6S,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 67289410

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The IUPAC name of ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate (CID 91283774) is ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate.
What is the SMILES notation for ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The canonical SMILES for ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is CCOC(=O)[C@@]12C[C@H]1C=CCCCCN(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](ON=C3c4ccccc4-c4ccccc43)C[C@H]1C(=O)N2.
What is the InChIKey of ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
The InChIKey is WSZURTXXHHYWIL-PQCAGZAFSA-N. The full InChI is InChI=1S/C36H43N5O7/c1-5-46-32(43)36-21-23(36)14-8-6-7-13-19-41(38-33(44)47-35(2,3)4)34(45)40-22-24(20-29(40)31(42)37-36)48-39-30-27-17-11-9-15-25(27)26-16-10-12-18-28(26)30/h8-12,14-18,23-24,29H,5-7,13,19-22H2,1-4H3,(H,37,42)(H,38,44)/t23-,24-,29+,36-/m1/s1.
What are the key properties of ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate?
ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate has a molecular weight of 657.77 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4R,6S,17R)-17-(fluoren-9-ylideneamino)oxy-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,13,15-triazatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate is sourced from PubChem (CID 91283774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).